[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate

C21H28N2O5 — CID 58031266

IUPAC[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
SMILESCCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C21H28N2O5/c1-5-12-27-20(25)28-18-17(16-13-14(2)6-7-15(16)3)19(24)22-21(18)8-10-23(26-4)11-9-21/h6-7,13H,5,8-12H2,1-4H3,(H,22,24)
InChIKeyBIBOUDKLEBIOLH-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.10
Rot. Bonds5

About [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate

[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate (PubChem CID 58031266) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
PubChem CID58031266
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
SMILESCCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C21H28N2O5/c1-5-12-27-20(25)28-18-17(16-13-14(2)6-7-15(16)3)19(24)22-21(18)8-10-23(26-4)11-9-21/h6-7,13H,5,8-12H2,1-4H3,(H,22,24)
InChIKeyBIBOUDKLEBIOLH-UHFFFAOYSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate?
The IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate (CID 58031266) is [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate is CCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate?
The InChIKey is BIBOUDKLEBIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-12-27-20(25)28-18-17(16-13-14(2)6-7-15(16)3)19(24)22-21(18)8-10-23(26-4)11-9-21/h6-7,13H,5,8-12H2,1-4H3,(H,22,24).
What are the key properties of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate?
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate has a molecular weight of 388.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate is sourced from PubChem (CID 58031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).